The advancing of nanotechnology has enabled the fabrication of high-performance functional materials and the continuing miniaturization of mechanical devices or systems. To facilitate the manufacturing and applications of nanoscale materials, it is vital to understand their mechanical properties. There have been extensive experimental, theoretical, and computational efforts at atomistic scale to understand the mechanical behaviours of nanomaterials. Besides, the thermal transport property of the nanomaterials is another fundamental characteristic that determine their usages. Depending on the application, materials are required to have a high thermal conductivity or a strongly suppressed thermal conductivity. For instance, for energy saving in both residential and commercial buildings and thermoelectric devices, there has been a continuing search for high performance materials with a low thermal conductivity. In comparison, a high thermal conductivity is required for the electronic packing to enable efficient heat removal and transfer. The diversity of low dimensional nanomaterials has provided a great potential to construct novel nanostructures with required mechanical and thermal performance. This mini-symposium intends to bring the recent progress on atomistic simulations for the mechanical and thermal transport properties of nanomaterials, which serve as effective tools to guide experiments or predict novel nanomaterials.