In megacities and super-large cities, the transit-oriented development (TOD) model is evolving from single-node to multi-node aggregation. The urban network faces challenges of complexity and systemic regeneration, with issues such as “complex stakeholders” and “fragmented and disconnected spaces” being particularly prominent during implementation. Against the backdrop of mixed-use urban land and functional transformation of existing building spaces, the mechanisms and evolutionary contexts of TOD in Chinese cities exhibit heterogeneous differences compared to those in European and American cities. This is especially evident in core areas around metro stations within complex urban systems, where there is an urgent need to establish mechanisms, methods, and models that are suited to China’s national context. This study aims to explore the evolutionary mechanisms of “spatial configuration” under the framework of complex urban systems and to investigate the knowledge transfer of regeneration mechanisms within such systems. The goal is to understand how sustainable internal driving forces of urbanization can be dynamically balanced under the theoretical paradigm of cities as complex systems. The study seeks to address urban transformation by exploring adaptive sustainable urban regeneration models, pathways, and case samples for Shanghai under transit-oriented development.