Sustainability is a central focus across various fields and is recognized as a key driver for achieving sustainable development. Education, in particular, plays a vital role in this effort, as many sustainable development initiatives emphasize its importance. This research aims to promote innovative strategies for sustainable school design, specifically targeting the environment of Al-Mreigha Mixed Basic School in Ma’an, Jordan, through the lens of computational architecture. The study is divided into two main areas of focus. First, it identifies and addresses concerns related to the comfort of school occupants—thermal, visual, and acoustic comfort—using both questionnaires and interviews. Second, it evaluates the impact of proposed sustainability measures on the school’s operational efficiency through the use of simulation software, such as Design Builder, as a computational architectural tool. The research explores four design alternatives: upgrading wall insulation, adding highly efficient ceiling insulation, modifying glazing types, and implementing shading devices. Simulations reveal varying effects on temperature regulation, heat gains, and energy consumption, highlighting how computational approaches can optimize design decisions. The discussion emphasizes the importance of optimal insulation, shading solutions, and energy-efficient lighting, showcasing how computational architecture can facilitate sustainable design outcomes.