Industrial clusters are conducive to accelerating the adoption of green technologies and green buildings, but the underlying mechanism of cluster-based adoption among different stakeholders is seldom examined. The paper aims to explore the diffusion mechanism of green building among stakeholders in industrial clusters based on an agent-based modeling (ABM) approach. Factors influencing stakeholders’ adoption of green buildings were identified in five dimensions: economic benefit, green responsibility, peer effect, market demand, and technological maturity. An ABM model was developed for simulating green building diffusion among stakeholders, and validated with a Shenzhen case. The results indicate an S-shape trend of the adoption rate within the cluster. Developers show a relatively laggard adoption compared to others. Mandatory policy and financial subsidies could effectively boost the adoption rate, while technological progress and market demand accelerate the diffusion progress. The study provides useful insights into the practice and policy-making of green buildings within industrial clusters.