聚丙烯（PP）作为绿色环保可回收的热塑性材料，在高压电缆线路有很好的应用前景。但其热力学性能难以直接满足电缆线路的需求，需要对PP材料进行改性以满足性能要求。故基于分子模拟技术，搭建出PP掺杂质量分数为3%和7%纳米碳酸钙（nano-CaCO₃）、掺杂接枝硅烷偶联剂的nano-CaCO₃的PP复合材料模型，计算热性能与力学性能的数据，以微观角度分析其性能的变化。结果表明：接枝数为2的复合材料模型热性能与力学性能改善效果最佳，热性能方面，玻璃化转变温度（T _g）值升高了49 K，自由体积分数下降了2.52%，热导率为最高；力学性能方面，其刚性降低最大，同时韧性的提升也最大。

As a green and recyclable thermoplastic material, polypropylene (PP) has a good application prospect in high voltage cable line. However, its thermodynamic performance is difficult to directly meet the requirements of the cable line, so the PP material needs to be modified to meet the performance requirements. Therefore, based on molecular simulation technology, a nano-CaCO₃/PP composite model with doping mass fraction of 3% and 7% nano-CaCO₃ and doped grafted silane coupling agent was built, the data of thermal and mechanical properties were calculated, and the changes of its properties were analyzed from a microscopic perspective. The results show that the thermal and mechanical properties of the composites model with grafting number 2 improved the best. In terms of thermal properties, the glass transition temperature (T _g) value increased by 49 K, the free volume fraction decreased by 2.52%, and the thermal conductivity was the highest. In terms of mechanical properties, the rigidity decreased the most, and the toughness improved the most.