This study adopted the non-equilibrium molecular dynamics simulation to capture the triple-phase interface details, visualize the bubble nucleation and record the internal fluid flow and thermal characteristics. It is found that the nanoscale thin film boiling without the occurrence of bubble nucleation shows an excellent heat and mass transfer performance. In general, rough structures advance the onset time of stable boiling and improve the efficiency, showing a great potential in high heat flux removal. It is revealed that the underlying mechanism of regulatory effects brought from surface physicochemical properties is originated form the variation of interfacial thermal resistance. It is available to reduce the overall interfacial resistance and further improve the heat and mass transfer efficiency through increasing surface roughness, enhancing surface wettability and increasing the area proportion of hydrophilic region. This work provides guidelines to achieve rapid and efficient thin film boiling, and serve as a reference for the optimized design of surfaces utilized for high-flux removal through vaporization processes.