This study aimed to highlight the effects of grains dry heat treatment, flour particle size and variety on sorghum flour nutritional, functional, and molecular characteristics. The results obtained showed that dry heat treatment led to fat, fiber and water absorption capacity increase, while the moisture, protein, ash, water retention capacity, solubility index, foaming capacity, and FT-IR absorption bands characteristic to phytic acids decreased with temperature applied raised. Particle size reduction determined lower protein, solubility index, and emulsifying activity and higher fat content, oil absorption capacity, swelling power, and foaming capacity. White sorghum flour fractions presented lower protein content, except when they were treated at 140 °C, lower carbohydrates and fibers and higher fat content compared to those made of red sorghum. Moderate significant correlations (p < 0.05) were observed between some of the functional properties and proximate composition of flours. Thus, both dry heat treatment conditions and particle size exerted significant influences of sorghum flour chemical and functional properties. These results showed the importance of particle size and dry heat treatment on sorghum flours functionality, being helpful for further optimizations and choices for bakery products use.