构建煤大分子结构模型有利于从微观层面对煤层气吸附行为、煤的热解机理和煤尘润湿性变化等各种与煤相关的物理过程和化学反应进行深入研究，对煤层气开采和煤化工的发展有重要价值。煤是一种复杂的高分子聚合物，煤大分子结构模型的构建依据、优化机理和验证方法是分子模型构建的基础。从分子力学、分子动力学和量子力学等方面，阐述了分子模拟对构建、优化和验证煤大分子结构模型的重要性和优势性；梳理了近年来经典煤大分子结构模型的特点，并对分子模拟在该领域中的应用前景做出了展望。

Constructing a macromolecular model of coal is essential for conducting in-depth investigations into a myriad of coal-related physical processes and chemical reactions. These processes include the adsorption behavior of coalbed methane (CBM), the pyrolysis mechanisms of coal, and alterations in the microscopic wettability of coal dust. Such research has profound implications for the advancement of CBM mining and the coal chemical industry. Coal is a complex polymer. The cornerstone of constructing the coal macromolecular structure model lies in developing the optimization mechanism and validation methods, which collectively form the foundation for this molecular model. This paper highlights the critical significance and merits of employing molecular simulation techniques for the construction, optimization, and validation of coal macromolecular structure models. These techniques encompass molecular mechanics, molecular dynamics, and quantum mechanics. It also analyzes recent developments in classical coal macromolecular structure models and explores the potential applications of molecular simulation in this domain.