Achieving sustainable green building design is essential to reducing our environmental impact and enhancing energy efficiency. Traditional methods often depend heavily on expert knowledge and subjective decisions, posing significant challenges. This research addresses these issues by introducing an innovative framework that integrates building information modeling (BIM), explainable artificial intelligence (AI), and multi-objective optimization. The framework includes three main components: data generation through DesignBuilder simulation, a BO-LGBM (Bayesian optimization–LightGBM) predictive model with LIME (Local Interpretable Model-agnostic Explanations) for energy prediction and interpretation, and the multi-objective optimization technique AGE-MOEA to address uncertainties. A case study demonstrates the framework’s effectiveness, with the BO-LGBM model achieving high prediction accuracy (R-squared > 93.4%, MAPE < 2.13%) and LIME identifying significant HVAC system features. The AGE-MOEA optimization resulted in a 13.43% improvement in energy consumption, CO₂ emissions, and thermal comfort, with an additional 4.0% optimization gain when incorporating uncertainties. This study enhances the transparency of machine learning predictions and efficiently identifies optimal passive and active design solutions, contributing significantly to sustainable construction practices. Future research should focus on validating its real-world applicability, assessing its generalizability across various building types, and integrating generative design capabilities for automated optimization.