A comprehensive 3D finite element simulation study has been conducted to investigate the tool temperature distribution along cutting edge and chip formation during drilling of Ti6Al4V alloy by using commercial finite element software Abaqus/Explicit. The Johnson-Cook material constitutive model and material failure criterion were implemented across the formulations to achieve the tool temperature and chip formation in the drilling process. The effect of different mesh sizes on simulation results was also analyzed. To assess and verify the accuracy of the simulation model, the corresponding experiment studies were carried out by measuring the thrust force, tool temperature, and chip morphology. Compared results show that the predicted thrust force, temperature distribution, and chip morphology are in good agreement with those tested from experiments. According to the combination of both simulations and experiments, it can be not only found the whole varying pattern of the thrust force but also reveal that the temperature decreases from drill center to outer corner along the primary cutting edge. In addition, it can provide a more detailed and profound knowledge about chip formation. All these are assumed to be recommendations for the optimization of tool geometry and drilling processing.