Impurity and neutral transport processes, together with plasma–molecule interactions, affect the particle and energy influx and outflow at the plasma edge, hence influencing reactor stability and performance. These transport and interaction phenomena are, in turn, affected by the properties of the particles involved, including, for molecular species, their respective rotational and vibrational states. In this work, we employ molecular dynamics simulations to investigate the characteristics of molecules released from the surfaces of plasma-facing components. We provide an experimental validation of our methodology for predicting the vibrational states of emitted beryllium molecules by comparing our findings with spectroscopic data obtained from the beryllium limiters within JET tokamak. Building on this, we apply the method to investigate the properties of molecules released from tungsten surfaces, since tungsten is selected for the first wall in ITER. Our results indicate that the rotational and vibrational states of sputtered tungsten molecules are significantly affected by the impact energy, incidence angle, and isotope type of plasma particles, in addition to surface temperature. Furthermore, we elucidate the effect of impact energy on D release yield from tungsten surfaces, detailing the respective rotational and vibrational states of the molecules, as well as their energy and angular distributions. The results of this work provide input for neutral and impurity transport codes, e.g. EIRENE and ERO2.0, enhancing their accuracy and enabling more detailed investigations of plasma characteristics.