The increasing prevalence of environmental pollutants necessitates the development of advanced materials for effective remediation. The nanocomposite integrates functionalized nanoparticles with a responsive matrix that selectively targets and captures pollutants based on their chemical properties. Nanocomposites can remove pollutants as they have superior adsorption properties from the nanosize effect, combination-versatility, and inheritance of the parent constituents. This chapter focuses on eco-friendly nanocomposites such as natural fiber-reinforced nanocomposites, biopolymer-based nanocomposites, polymer nanocomposites, metal nanocomposites, graphene-based nanocomposites, and hybrid nanocomposites that are highly effective in pollutant removal. By leveraging advanced materials science techniques, including surface modification and nanostructuring, the nanocomposite exhibits high selectivity, enhanced adsorption capacity, and rapid response to environmental changes. The present chapter deals with the novel smart nanocomposite designed for the selective removal of specific pollutants from aqueous environments. The smart nanocomposite represents a significant advancement in environmental cleanup technologies, offering a tailored solution for pollutant management, such as heavy metals and organic contaminants, and contributing to sustainable environmental practices by maintaining stability and reusability. The integration of smart nanocomposites with artificial intelligence (AI) represents a transformative approach to the selective removal of pollutants from environmental systems. AI plays a crucial role in optimizing the performance of these nanocomposites. The chapter also focuses on the novel framework that leverages the synergistic potential of advanced nanocomposite materials and AI technologies to achieve targeted pollutant removal with high efficiency. These materials are designed with responsive features that allow them to adapt to varying environmental conditions.