<p>The influence of tribology has broadened across diverse fields, witnessing substantial and immense growth in different research-related activities over the last decade. This exciting domain drives innovation in lubricant material for extending the lifetime of machinery and contributing to the conservation of energy. Molecular dynamics (MD) simulations play an important role in tribological studies and provide useful insights into atomic-level interactions among sliding surfaces. MD simulations allow researchers to design the model and track the interactions and movements of individual molecules and atoms. This degree of accuracy offers a better understanding of the basic mechanism, including the response of material to different loads and different environmental circumstances. Two-dimensional materials showcase remarkable tribological characteristics. The ultrathin nature and unique atomic arrangement of these materials offer various advantages in the reduction of wear and friction by making them ideal candidates for numerous applications in coatings and lubrication. This review paper explores the MD simulations on tribology in recent years, with a focus on both traditional two-dimensional materials (such as graphene, hexagonal boron nitride, and molybdenum disulfide) and emerging materials (such as MXenes and phosphorene). Our investigation covers the complexity of frictional force at both macroscopic and microscopic scales, the wear mechanism, and the role of adding lubrication for preventing wear and minimizing friction. The main aim is to offer engineers, researchers, and scientists a cherished resource for a better understanding of the complicated ingredients of tribology and direct them to future developments in this critical domain.</p>